| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2030368
Max Phase: Preclinical
Molecular Formula: C16H17FN4O3
Molecular Weight: 332.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(N)nc(OC2CCCC2)nc1Oc1ccccc1F
Standard InChI: InChI=1S/C16H17FN4O3/c17-10-7-3-4-8-11(10)24-15-12(14(19)22)13(18)20-16(21-15)23-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,19,22)(H2,18,20,21)
Standard InChI Key: GUSVNBGDJFACGI-UHFFFAOYSA-N
Associated Targets(Human)
DNA ligase 1 262 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 332.33 | Molecular Weight (Monoisotopic): 332.1285 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 3.30 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.82 |
References
| 1. Gu W, Wang T, Maltais F, Ledford B, Kennedy J, Wei Y, Gross CH, Parsons J, Duncan L, Arends SJ, Moody C, Perola E, Green J, Charifson PS.. (2012) Design, synthesis and biological evaluation of potent NAD+-dependent DNA ligase inhibitors as potential antibacterial agents. Part I: aminoalkoxypyrimidine carboxamides., 22 (11): [PMID:22560473] [10.1016/j.bmcl.2012.04.037] |
Source
Source(1):